4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione

C23H24ClNO7 — CID 4650856

IUPAC4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOCCO)cc1OC
InChIInChI=1S/C23H24ClNO7/c1-30-17-8-5-15(13-18(17)31-2)20-19(21(27)14-3-6-16(24)7-4-14)22(28)23(29)25(20)9-11-32-12-10-26/h3-8,13,20,26-27H,9-12H2,1-2H3
InChIKeyCWZZXNCMSFWGGH-UHFFFAOYSA-N
MW461.90 g/mol
LogP2.79
Rot. Bonds9

About 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione (PubChem CID 4650856) has the molecular formula C23H24ClNO7 and a molecular weight of 461.90 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
PubChem CID4650856
Molecular FormulaC23H24ClNO7
Molecular Weight461.90 g/mol
Exact Mass461.12
IUPAC Name4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
SMILESCOc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOCCO)cc1OC
InChIInChI=1S/C23H24ClNO7/c1-30-17-8-5-15(13-18(17)31-2)20-19(21(27)14-3-6-16(24)7-4-14)22(28)23(29)25(20)9-11-32-12-10-26/h3-8,13,20,26-27H,9-12H2,1-2H3
InChIKeyCWZZXNCMSFWGGH-UHFFFAOYSA-N
XLogP2.79
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 98329531
methyl 4-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6017152
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605787
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]-5-phenylpyrrolidine-2,3-dione
CID 6177408
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 6250731
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)pyrrolidine-2,3-dione
CID 110277259
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(2S)-2-hydroxypropyl]pyrrolidine-2,3-dione
CID 1078375
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methylpropyl)pyrrolidine-2,3-dione
CID 1071600
(4E)-5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6306661
(5S)-5-(4-chlorophenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 40984511
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 3561397
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 7182946

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione (CID 4650856) is 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione is COc1ccc(C2C(=C(O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCOCCO)cc1OC.
What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
The InChIKey is CWZZXNCMSFWGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO7/c1-30-17-8-5-15(13-18(17)31-2)20-19(21(27)14-3-6-16(24)7-4-14)22(28)23(29)25(20)9-11-32-12-10-26/h3-8,13,20,26-27H,9-12H2,1-2H3.
What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione?
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione has a molecular weight of 461.90 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 4650856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).